ANI-1x
收藏materials.colabfit.org2025-01-21 收录
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https://materials.colabfit.org/id/DS_ko3rpzre7bea_0
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
ANI-1x 数据集包含了约500万种分子构型的DFT计算结果。通过对初始训练集的主动学习，逐步添加了检测到多样性不足的构型。此外，从现有的分子数据库中，如GDB-11和ChEMBL，进一步采样了额外的构型。在每个构型上，执行了分子动力学采样、正常模式采样、二聚体采样或扭转采样中的一种。
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ColabFit
